(4aS,8aS)-2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 486346
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O[C@@]12CCCC[C@H]2CN(CC1)c1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22-10-5-4-8-17(22)15-26(13-11-22)21-18-9-12-23-14-19(18)24-20(25-21)16-6-2-1-3-7-16/h1-3,6-7,17,23,27H,4-5,8-15H2/t17-,22-/m0/s1
• InChIKey: GLWWWTBQPFWJKU-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81127006
• LogD (pH = 7.4): 2.5666318
• Log P: 3.3626924
• 摩尔折射率: 119.0126 cm^3
• 极化性: 41.93605 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.79
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2